2-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one

C20H21N3O4S — CID 21272722

IUPAC2-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one
SMILESCOc1cc(CS(C)(=O)=O)ccc1-c1nc2cc3c(cc2[nH]1)C(C)(C)C(=O)N3
InChIInChI=1S/C20H21N3O4S/c1-20(2)13-8-15-16(9-14(13)23-19(20)24)22-18(21-15)12-6-5-11(7-17(12)27-3)10-28(4,25)26/h5-9H,10H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyGCTFMFRLAINIQH-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.01
Rot. Bonds4

About 2-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one

2-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one (PubChem CID 21272722) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one.

Molecular Properties

Compound Name2-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one
PubChem CID21272722
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one
SMILESCOc1cc(CS(C)(=O)=O)ccc1-c1nc2cc3c(cc2[nH]1)C(C)(C)C(=O)N3
InChIInChI=1S/C20H21N3O4S/c1-20(2)13-8-15-16(9-14(13)23-19(20)24)22-18(21-15)12-6-5-11(7-17(12)27-3)10-28(4,25)26/h5-9H,10H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyGCTFMFRLAINIQH-UHFFFAOYSA-N
XLogP3.01
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one?
The IUPAC name of 2-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one (CID 21272722) is 2-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one.
What is the SMILES notation for 2-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one?
The canonical SMILES for 2-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one is COc1cc(CS(C)(=O)=O)ccc1-c1nc2cc3c(cc2[nH]1)C(C)(C)C(=O)N3.
What is the InChIKey of 2-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one?
The InChIKey is GCTFMFRLAINIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-20(2)13-8-15-16(9-14(13)23-19(20)24)22-18(21-15)12-6-5-11(7-17(12)27-3)10-28(4,25)26/h5-9H,10H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 2-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one?
2-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one has a molecular weight of 399.47 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one is sourced from PubChem (CID 21272722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).